3-tert-butyl-4-iodopyrazole-1-carboxylic acid

C8H11IN2O2 — CID 66941679

IUPAC3-tert-butyl-4-iodopyrazole-1-carboxylic acid
SMILESCC(C)(C)c1nn(C(=O)O)cc1I
InChIInChI=1S/C8H11IN2O2/c1-8(2,3)6-5(9)4-11(10-6)7(12)13/h4H,1-3H3,(H,12,13)
InChIKeyHZUQJTMXRWLJFP-UHFFFAOYSA-N
MW294.09 g/mol
LogP2.31
Rot. Bonds

About 3-tert-butyl-4-iodopyrazole-1-carboxylic acid

3-tert-butyl-4-iodopyrazole-1-carboxylic acid (PubChem CID 66941679) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 3-tert-butyl-4-iodopyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-iodopyrazole-1-carboxylic acid
PubChem CID66941679
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name3-tert-butyl-4-iodopyrazole-1-carboxylic acid
SMILESCC(C)(C)c1nn(C(=O)O)cc1I
InChIInChI=1S/C8H11IN2O2/c1-8(2,3)6-5(9)4-11(10-6)7(12)13/h4H,1-3H3,(H,12,13)
InChIKeyHZUQJTMXRWLJFP-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-iodopyrazole-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-iodopyrazole-1-carboxylic acid (CID 66941679) is 3-tert-butyl-4-iodopyrazole-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-iodopyrazole-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-iodopyrazole-1-carboxylic acid is CC(C)(C)c1nn(C(=O)O)cc1I.
What is the InChIKey of 3-tert-butyl-4-iodopyrazole-1-carboxylic acid?
The InChIKey is HZUQJTMXRWLJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c1-8(2,3)6-5(9)4-11(10-6)7(12)13/h4H,1-3H3,(H,12,13).
What are the key properties of 3-tert-butyl-4-iodopyrazole-1-carboxylic acid?
3-tert-butyl-4-iodopyrazole-1-carboxylic acid has a molecular weight of 294.09 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-iodopyrazole-1-carboxylic acid is sourced from PubChem (CID 66941679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).